Citation: Zhi-jie Zhang, Zhong-yuan Lu, Ze-sheng Li. PHASE SEPARATION IN BIMODAL MOLECULAR WEIGHT HIGH DENSITY POLYETHYLENE WITH DIFFERING BRANCH CONTENTS BY MOLECULAR DYNAMICS AND MESODYN SIMULATION[J]. Chinese Journal of Polymer Science, ;2009, 27(4): 493-500. shu

PHASE SEPARATION IN BIMODAL MOLECULAR WEIGHT HIGH DENSITY POLYETHYLENE WITH DIFFERING BRANCH CONTENTS BY MOLECULAR DYNAMICS AND MESODYN SIMULATION

Received Date: 18 March 2008
Revised Date: 28 April 2008

The phase behavior of bimodal molecular weight high density polyethylene (BHDPE) in solid state was investigated. Hildebrand solubility parameters (δ) were calculated for the models of blends of higher molecular weight branch polyethylene (HBPE) with different branch contents and lower molecular weight linear polyethylene (LLPE), by using molecular dynamics (MD) simulations. These δ values were then used to calculate the corresponding Flory-Huggins interaction parameter (χ) between HBPE and LLPE models. In order to better understand the compatibility between LLPE and various HBPE, Mesodyn simulations were used to show the density profiles of the blends of LLPE with various HBPE at different compositions. The results indicated that the phase behavior of BHDPE was influenced by both the global branch content of the system and the local branch content, i.e., the branch content of HBPE.
1. [1]
  Yue Ren , Kang Li , Yi-Zi Wang , Shao-Peng Zhao , Shu-Min Pan , Haojie Fu , Mengfan Jing , Yaming Wang , Fengyuan Yang , Chuntai Liu . Swelling and erosion assisted sustained release of tea polyphenol from antibacterial ultrahigh molecular weight polyethylene for joint replacement. Chinese Chemical Letters, 2025, 36(2): 110468-. doi: 10.1016/j.cclet.2024.110468
2. [2]
  Jinqi Yang , Xiaoxiang Hu , Yuanyuan Zhang , Lingyu Zhao , Chunlin Yue , Yuan Cao , Yangyang Zhang , Zhenwen Zhao . Direct observation of natural products bound to protein based on UHPLC-ESI-MS combined with molecular dynamics simulation. Chinese Chemical Letters, 2025, 36(5): 110128-. doi: 10.1016/j.cclet.2024.110128
3. [3]
  Shiyang Sun , Ning Yang , Yaqiu Mao , Ting Wei , Pengli Wei , Tingting Yang , Yixin Zhang , Jian Yan , Changkai Jia , Yi Li , Xu Cai , Zhiyuan Zhao , Xuesong Feng , Xiaomei Zhuang , Wenpeng Zhang , Junhai Xiao , Pengyun Li , Zhibing Zheng , Song Li . Rational design of VHL-recruiting KRAS^G12C proteolysis-targeting chimeras based on molecular dynamics simulation. Chinese Chemical Letters, 2026, 37(2): 110992-. doi: 10.1016/j.cclet.2025.110992
4. [4]
  Qiao Zhang , Xin Tan , Zihang Liu , Jingyu Ma , Dongqi Cao , Fenfang Li , Shengyi Dong . Optically healable and mechanically tough supramolecular glass from low-molecular-weight compounds. Chinese Chemical Letters, 2025, 36(8): 110660-. doi: 10.1016/j.cclet.2024.110660
5. [5]
  Hualei Xu , Manman Han , Haiqiang Liu , Liang Qin , Lulu Chen , Hao Hu , Ran Wu , Chenyu Yang , Hua Guo , Jinrong Li , Jinxiang Fu , Qichen Hao , Yijun Zhou , Jinchao Feng , Xiaodong Wang . 4-Nitrocatechol as a novel matrix for low-molecular-weight compounds in situ detection and imaging in biological tissues by MALDI-MSI. Chinese Chemical Letters, 2024, 35(6): 109095-. doi: 10.1016/j.cclet.2023.109095
6. [6]
  Kangren Kong , Zaiqiang Ma , Yu Yin , Zhaoming Liu , Ruikang Tang . Nuclear magnetic resonance-guided Monte Carlo/molecular dynamics structure inference for amorphous solids. Chinese Journal of Structural Chemistry, 2026, 45(3): 100773-100773. doi: 10.1016/j.cjsc.2025.100773
7. [7]
  Zhimin Song , Zhe Tang , Yu Zhang , Yanru Zhou , Xiaozheng Duan , Yan Du , Chong-Bo Ma . DNA-modulated Mo-Zn single-atom nanozymes: Insights from molecular dynamics simulations to smartphone-assisted biosensing. Chinese Chemical Letters, 2025, 36(10): 110680-. doi: 10.1016/j.cclet.2024.110680
8. [8]
  Fang-Yuan Chen , Wen-Chao Geng , Kang Cai , Dong-Sheng Guo . Molecular recognition of cyclophanes in water. Chinese Chemical Letters, 2024, 35(5): 109161-. doi: 10.1016/j.cclet.2023.109161
9. [9]
  Lao-Bang Wang , Yaoyao Peng , Yu Fang , Jian-Ping Lang . Molecular tailoring strategies for the controlled assembly of high-nuclearity sulfide-bridged metal clusters. Chinese Journal of Structural Chemistry, 2026, 45(1): 100768-100768. doi: 10.1016/j.cjsc.2025.100768
10. [10]
  Lin Geng , Wei-Hui Fang . From tailorable aluminum molecular rings to high-connectivity metal cluster-based COFs. Chinese Journal of Structural Chemistry, 2026, 45(2): 100746-100746. doi: 10.1016/j.cjsc.2025.100746
11. [11]
  Shan-Qing Yang , Lu-Lu Wang , Rajamani Krishna , Bo Xing , Lei Zhou , Fei-Yang Zhang , Qiang Zhang , Yi-Long Li , Chao-Sheng Bao , Tong-Liang Hu . Efficient C₃H₆/C₃H₈ separation within a bifunctional ultramicroporous metal-organic framework with high purity and record packing density. Chinese Chemical Letters, 2025, 36(12): 110556-. doi: 10.1016/j.cclet.2024.110556
12. [12]
  Keke Han , Wenjun Rao , Xiuli You , Haina Zhang , Xing Ye , Zhenhong Wei , Hu Cai . Two new high-temperature molecular ferroelectrics [1,5-3.2.2-Hdabcni]X (X = ClO₄⁻, ReO₄⁻). Chinese Chemical Letters, 2024, 35(6): 108809-. doi: 10.1016/j.cclet.2023.108809
13. [13]
  Jieqiong Xu , Wenbin Chen , Shengkai Li , Qian Chen , Tao Wang , Yadong Shi , Shengyong Deng , Mingde Li , Peifa Wei , Zhuo Chen . Organic stoichiometric cocrystals with a subtle balance of charge-transfer degree and molecular stacking towards high-efficiency NIR photothermal conversion. Chinese Chemical Letters, 2024, 35(10): 109808-. doi: 10.1016/j.cclet.2024.109808
14. [14]
  Shiyu Hou , Maolin Sun , Liming Cao , Chaoming Liang , Jiaxin Yang , Xinggui Zhou , Jinxing Ye , Ruihua Cheng . Computational fluid dynamics simulation and experimental study on mixing performance of a three-dimensional circular cyclone-type microreactor. Chinese Chemical Letters, 2024, 35(4): 108761-. doi: 10.1016/j.cclet.2023.108761
15. [15]
  Caihong Mao , Yanfeng He , Xiaohan Wang , Yan Cai , Xiaobo Hu . Synthesis and molecular recognition characteristics of a tetrapodal benzene cage. Chinese Chemical Letters, 2024, 35(8): 109362-. doi: 10.1016/j.cclet.2023.109362
16. [16]
  Cheng-Da Zhao , Huan Yao , Shi-Yao Li , Fangfang Du , Li-Li Wang , Liu-Pan Yang . Amide naphthotubes: Biomimetic macrocycles for selective molecular recognition. Chinese Chemical Letters, 2024, 35(4): 108879-. doi: 10.1016/j.cclet.2023.108879
17. [17]
  Yanwei Duan , Qing Yang . Molecular targets and their application examples for interrupting chitin biosynthesis. Chinese Chemical Letters, 2025, 36(4): 109905-. doi: 10.1016/j.cclet.2024.109905
18. [18]
  Li-Ming Cao , Chun-Ting He . Molecular enhancement of platinum electrocatalysts for hydrogen evolution. Chinese Journal of Structural Chemistry, 2026, 45(3): 100814-100814. doi: 10.1016/j.cjsc.2025.100814
19. [19]
  Mengjia Luo , Yi Qiu , Zhengyang Zhou . Exploring temperature-driven phase dynamics of phosphate: The periodic to incommensurately modulated long-range ordered phase transition in CsCdPO4. Chinese Journal of Structural Chemistry, 2025, 44(1): 100446-100446. doi: 10.1016/j.cjsc.2024.100446
20. [20]
  Zhimin Sun , Xin-Hui Guo , Yue Zhao , Qing-Yu Meng , Li-Juan Xing , He-Lue Sun . Dynamically switchable porphyrin-based molecular tweezer for on−off fullerene recognition. Chinese Chemical Letters, 2024, 35(6): 109162-. doi: 10.1016/j.cclet.2023.109162

Get Citation

PDF

XML

Metrics

PDF Downloads(0)
Abstract views(1592)
HTML views(49)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

Address：Zhongguancun North First Street 2,100190 Beijing, PR China Tel: +86-010-82449177-888

DownLoad: Full-Size Img PowerPoint

Return